Execution on holy7c24104.rc.fas.harvard.edu

----------------------------------------------------------------------
ePolyScat Version E3
----------------------------------------------------------------------

Authors: R. R. Lucchese, N. Sanna, A. P. P. Natalense, and F. A. Gianturco
https://epolyscat.droppages.com
Please cite the following two papers when reporting results obtained with  this program
F. A. Gianturco, R. R. Lucchese, and N. Sanna, J. Chem. Phys. 100, 6464 (1994).
A. P. P. Natalense and R. R. Lucchese, J. Chem. Phys. 111, 5344 (1999).

----------------------------------------------------------------------

Starting at 2022-11-13  10:47:09.027 (GMT -0500)
Using    32 processors
Current git commit sha-1 5040a938f52717fb782757713885bc0cb5776fff

----------------------------------------------------------------------


+ Start of Input Records
#
# input file for Benzaldehyde
#
# script for Benzaldehyde photoionization run using G09 output for orbitals
#
Label 'Benzaldehyde molecular ionization'
LMax   50     # maximum l to be used for wave functions
LMaxI  40     # maximum l value used to determine numerical angular grids
EMax  50.0    # EMax, maximum asymptotic energy in eV
OrbOccInit        # Orbital occupation of initial state
2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
OrbOcc        # occupation of the orbital groups of target
2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  1
ScatSym     'A' # Scattering symmetry of total final state
ScatContSym 'A' # Scattering symmetry of continuum electron
SpinDeg 1         # Spin degeneracy of the total scattering state (=1 singlet)
TargSym 'A'      # Symmetry of the target state
TargSpinDeg 2     # Target spin degeneracy
InitSym 'A'      # Initial state symmetry
InitSpinDeg 1     # Initial state spin degeneracy
ScatEng 1.00  # list of scattering energies
FegeEng 9.49  # Energy correction used in the fege potential
IPot 9.49    # IPot, ionization potential
Convert '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Benzaldehyde/benzaldehyde_rf.log' 'gaussian'
FileName 'MatrixElements' 'Benzaldehyde.idy' 'REWIND'
FileName 'PlotData' 'Benzaldehyde.dat' 'REWIND'
GetBlms
ExpOrb
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro
#
+ End of input reached
+ Data Record Label - 'Benzaldehyde molecular ionization'
+ Data Record LMax - 50
+ Data Record LMaxI - 40
+ Data Record EMax - 50.0
+ Data Record OrbOccInit - 2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
+ Data Record OrbOcc - 2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  1
+ Data Record ScatSym - 'A'
+ Data Record ScatContSym - 'A'
+ Data Record SpinDeg - 1
+ Data Record TargSym - 'A'
+ Data Record TargSpinDeg - 2
+ Data Record InitSym - 'A'
+ Data Record InitSpinDeg - 1
+ Data Record ScatEng - 1.00
+ Data Record FegeEng - 9.49
+ Data Record IPot - 9.49

+ Command Convert
+ '/n/home03/mpstewart/fasrc/data/sys/myjobs/projects/default/Final/Tests/Benzaldehyde/benzaldehyde_rf.log' 'gaussian'

----------------------------------------------------------------------
GaussianCnv - read input from Gaussian output
----------------------------------------------------------------------

Conversion using g09
Changing the conversion factor for Bohr to Angstroms
New Value is  0.5291772085899999
Expansion center is (in Angstroms) -
     0.0000000000   0.0000000000   0.0000000000
Command line =# HF/AUG-CC-PVTZ SYMMETRY=(PG=CS,LOOSE) GEOM=ALLCHECK 6D 10F GFINPUT PUNCH=MO
CardFlag =    T
Normal Mode flag =    F
Selecting orbitals
from     1  to    28  number already selected     0
Number of orbitals selected is    28
Highest orbital read in is =   28
Time Now =         0.1578  Delta time =         0.1578 End GaussianCnv

Atoms found   14  Coordinates in Angstroms
Z =  6 ZS =  6 r =  -2.2037100000  -0.2445890000   0.0000530000
Z =  6 ZS =  6 r =  -1.3216360000  -1.3215860000  -0.0000140000
Z =  6 ZS =  6 r =   0.0429680000  -1.0972800000  -0.0000750000
Z =  6 ZS =  6 r =   0.5273180000   0.2087430000  -0.0000840000
Z =  6 ZS =  6 r =  -0.3547050000   1.2823980000  -0.0000240000
Z =  6 ZS =  6 r =  -1.7236840000   1.0570720000   0.0000540000
Z =  6 ZS =  6 r =   1.9854100000   0.4652150000  -0.0001370000
Z =  8 ZS =  8 r =   2.8273840000  -0.3934350000   0.0001650000
Z =  1 ZS =  1 r =  -3.2703550000  -0.4240070000   0.0001050000
Z =  1 ZS =  1 r =  -1.7054570000  -2.3323950000  -0.0000200000
Z =  1 ZS =  1 r =   0.7525140000  -1.9138460000  -0.0001100000
Z =  1 ZS =  1 r =   0.0352110000   2.2934150000  -0.0000300000
Z =  1 ZS =  1 r =  -2.4125850000   1.8901800000   0.0001130000
Z =  1 ZS =  1 r =   2.2698310000   1.5342920000  -0.0000190000
Maximum distance from expansion center is    3.2977270616

+ Command FileName
+ 'MatrixElements' 'Benzaldehyde.idy' 'REWIND'
Opening file Benzaldehyde.idy at position REWIND

+ Command FileName
+ 'PlotData' 'Benzaldehyde.dat' 'REWIND'
Opening file Benzaldehyde.dat at position REWIND

+ Command GetBlms
+ 

----------------------------------------------------------------------
GetPGroup - determine point group from geometry
----------------------------------------------------------------------

Found point group  C1   
Reduce angular grid using nthd =  1  nphid =  1
Found point group for abelian subgroup C1   
Time Now =         0.1585  Delta time =         0.0007 End GetPGroup
List of unique axes
  N  Vector                      Z   R
  1  0.00000  0.00000  1.00000
  2 -0.99390 -0.11031  0.00002   6  2.21724
  3 -0.70712 -0.70709 -0.00001   6  1.86904
  4  0.03913 -0.99923 -0.00007   6  1.09812
  5  0.92980  0.36807 -0.00015   6  0.56713
  6 -0.26659  0.96381 -0.00002   6  1.33055
  7 -0.85246  0.52279  0.00003   6  2.02200
  8  0.97363  0.22814 -0.00007   6  2.03919
  9  0.99046 -0.13782  0.00006   8  2.85463
 10 -0.99170 -0.12858  0.00003   1  3.29773
 11 -0.59025 -0.80722 -0.00001   1  2.88940
 12  0.36592 -0.93064 -0.00005   1  2.05647
 13  0.01535  0.99988 -0.00001   1  2.29369
 14 -0.78718  0.61673  0.00004   1  3.06486
 15  0.82848  0.56001 -0.00001   1  2.73974
List of corresponding x axes
  N  Vector
  1  1.00000  0.00000  0.00000
  2  0.11031 -0.99390  0.00022
  3  0.70709 -0.70712 -0.00001
  4  0.99923  0.03913  0.00000
  5  0.36807 -0.92980  0.00037
  6  0.96381  0.26659 -0.00000
  7  0.52279  0.85246  0.00004
  8  0.22814 -0.97363  0.00029
  9  0.13782  0.99046 -0.00042
 10  0.12858 -0.99170  0.00025
 11  0.80722 -0.59025 -0.00001
 12  0.93064  0.36592  0.00002
 13  0.99988 -0.01535  0.00000
 14  0.61673  0.78718  0.00005
 15  0.56001 -0.82848  0.00001
Computed default value of LMaxA =   21
Determining angular grid in GetAxMax  LMax =   50  LMaxA =   21  LMaxAb =  100
MMax =    3  MMaxAbFlag =    1
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
  40  41  42  -1  -1  -1  -1  -1  -1  -1  -1
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1   3   3   3   3   3   3   3   3
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1   3   3   3   3   3   3   3   3
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1   3   3   3   3   3   3   3   3
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1   3   3   3   3   3   3   3   3
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1   3   3   3   3   3   3   3   3
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1   3   3   3   3   3   3   3   3
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1   3   3   3   3   3   3   3   3
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1   3   3   3   3   3   3   3   3
For axis    10  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1   3   2   2   2   2   2   2   2
For axis    11  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1   2   2   2   2   2   2   2   2
For axis    12  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1   1   1   1   1   1   1   1   1
For axis    13  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1   1   1   1   1   1   1   1   1
For axis    14  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1   2   2   2   2   2   2   2   2
For axis    15  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1   2   2   2   2   2   2   2   1
On the double L grid used for products
For axis     1  mvals:
   0   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19
  20  21  22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39
  40  41  42  43  44  45  46  47  48  49  50  51  52  53  54  55  56  57  58  59
  60  61  62  63  64  65  66  67  68  69  70  71  72  73  74  75  76  77  78  79
  80  81  82  83  84  85  86  87  88  89  90  91  92  93  94  95  96  97  98  99
 100
For axis     2  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     3  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     4  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     5  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     6  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     7  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     8  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis     9  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    10  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    11  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    12  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    13  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    14  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1
For axis    15  mvals:
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1  -1
  -1

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is C1
LMax    50
 The dimension of each irreducable representation is
    A     (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2       0.000000       1.000000       0.000000
    3       0.000000       0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
irep =    1  sym =A     1  eigs =   1
 Number of symmetry operations in the abelian subgroup (excluding E) =    0
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A         1         1       2469
Time Now =         0.9704  Delta time =         0.8119 End SymGen
Number of partial waves for each l in the full symmetry up to LMaxA
A     1    0(   1)    1(   4)    2(   9)    3(  16)    4(  25)    5(  36)    6(  49)    7(  64)    8(  81)    9( 100)
          10( 121)   11( 144)   12( 169)   13( 196)   14( 225)   15( 256)   16( 289)   17( 324)   18( 361)   19( 400)
          20( 441)   21( 484)

----------------------------------------------------------------------
SymGen - generate symmetry adapted functions
----------------------------------------------------------------------

Point group is C1
LMax   100
 The dimension of each irreducable representation is
    A     (  1)
Abelian axes
    1       1.000000       0.000000       0.000000
    2       0.000000       1.000000       0.000000
    3       0.000000       0.000000       1.000000
Symmetry operation directions
  1       0.000000       0.000000       1.000000 ang =  0  1 type = 0 axis = 3
irep =    1  sym =A     1  eigs =   1
 Number of symmetry operations in the abelian subgroup (excluding E) =    0
  Rep  Component  Sym Num  Num Found  Eigenvalues of abelian sub-group
 A         1         1      10201
Time Now =         1.0035  Delta time =         0.0332 End SymGen

+ Command ExpOrb
+ 
In GetRMax, RMaxEps =  0.10000000E-05  RMax =   15.3908924717 Angs

----------------------------------------------------------------------
GenGrid - Generate Radial Grid
----------------------------------------------------------------------

HFacGauss    10.00000
HFacWave     10.00000
GridFac       1
MinExpFac   300.00000
Maximum R in the grid (RMax) =    15.39089 Angs
Factors to determine step sizes in the various regions:
In regions controlled by Gaussians (HFacGauss) =   10.0
In regions controlled by the wave length (HFacWave) =   10.0
Factor used to control the minimum exponent at each center (MinExpFac) =  300.0
Maximum asymptotic kinetic energy (EMAx) =  50.00000 eV
Maximum step size (MaxStep) =  15.39089 Angs
Factor to increase grid by (GridFac) =     1

    1  Center at =     0.00000 Angs  Alpha Max = 0.10000E+01
    2  Center at =     0.56713 Angs  Alpha Max = 0.10800E+05
    3  Center at =     1.09812 Angs  Alpha Max = 0.10800E+05
    4  Center at =     1.33055 Angs  Alpha Max = 0.10800E+05
    5  Center at =     1.86904 Angs  Alpha Max = 0.10800E+05
    6  Center at =     2.02200 Angs  Alpha Max = 0.10800E+05
    7  Center at =     2.03919 Angs  Alpha Max = 0.10800E+05
    8  Center at =     2.05647 Angs  Alpha Max = 0.30000E+03
    9  Center at =     2.21724 Angs  Alpha Max = 0.10800E+05
   10  Center at =     2.29369 Angs  Alpha Max = 0.30000E+03
   11  Center at =     2.73974 Angs  Alpha Max = 0.30000E+03
   12  Center at =     2.85463 Angs  Alpha Max = 0.19200E+05
   13  Center at =     2.88940 Angs  Alpha Max = 0.30000E+03
   14  Center at =     3.06486 Angs  Alpha Max = 0.30000E+03
   15  Center at =     3.29773 Angs  Alpha Max = 0.30000E+03

Generated Grid

  irg  nin  ntot      step Angs     R end Angs
    1    8     8    0.19840E-02     0.01587
    2    8    16    0.27511E-02     0.03788
    3    8    24    0.44106E-02     0.07317
    4    8    32    0.59052E-02     0.12041
    5    8    40    0.68913E-02     0.17554
    6    8    48    0.70417E-02     0.23187
    7    8    56    0.64980E-02     0.28386
    8    8    64    0.57921E-02     0.33019
    9    8    72    0.50389E-02     0.37050
   10    8    80    0.43068E-02     0.40496
   11    8    88    0.36330E-02     0.43402
   12    8    96    0.30341E-02     0.45830
   13    8   104    0.27650E-02     0.48042
   14    8   112    0.28302E-02     0.50306
   15    8   120    0.29635E-02     0.52677
   16    8   128    0.18385E-02     0.54147
   17    8   136    0.11686E-02     0.55082
   18    8   144    0.75133E-03     0.55683
   19    8   152    0.57466E-03     0.56143
   20    8   160    0.51401E-03     0.56554
   21    8   168    0.19867E-03     0.56713
   22    8   176    0.50920E-03     0.57120
   23    8   184    0.54286E-03     0.57555
   24    8   192    0.66917E-03     0.58090
   25    8   200    0.10153E-02     0.58902
   26    8   208    0.16142E-02     0.60194
   27    8   216    0.25663E-02     0.62247
   28    8   224    0.36670E-02     0.65180
   29    8   232    0.38398E-02     0.68252
   30    8   240    0.40208E-02     0.71469
   31    8   248    0.51695E-02     0.75604
   32    8   256    0.68461E-02     0.81081
   33    8   264    0.64906E-02     0.86274
   34    8   272    0.54005E-02     0.90594
   35    8   280    0.53689E-02     0.94889
   36    8   288    0.55900E-02     0.99361
   37    8   296    0.47591E-02     1.03169
   38    8   304    0.30257E-02     1.05589
   39    8   312    0.19233E-02     1.07128
   40    8   320    0.12225E-02     1.08106
   41    8   328    0.78116E-03     1.08731
   42    8   336    0.58550E-03     1.09199
   43    8   344    0.51680E-03     1.09613
   44    8   352    0.24926E-03     1.09812
   45    8   360    0.50920E-03     1.10219
   46    8   368    0.54286E-03     1.10654
   47    8   376    0.66917E-03     1.11189
   48    8   384    0.10153E-02     1.12001
   49    8   392    0.16142E-02     1.13293
   50    8   400    0.25663E-02     1.15346
   51    8   408    0.40801E-02     1.18610
   52    8   416    0.64868E-02     1.23799
   53    8   424    0.42155E-02     1.27172
   54    8   432    0.26795E-02     1.29315
   55    8   440    0.17032E-02     1.30678
   56    8   448    0.10826E-02     1.31544
   57    8   456    0.70743E-03     1.32110
   58    8   464    0.55851E-03     1.32557
   59    8   472    0.51072E-03     1.32965
   60    8   480    0.11202E-03     1.33055
   61    8   488    0.50920E-03     1.33462
   62    8   496    0.54286E-03     1.33897
   63    8   504    0.66917E-03     1.34432
   64    8   512    0.10153E-02     1.35244
   65    8   520    0.16142E-02     1.36535
   66    8   528    0.25663E-02     1.38589
   67    8   536    0.40801E-02     1.41853
   68    8   544    0.64868E-02     1.47042
   69    8   552    0.86623E-02     1.53972
   70    8   560    0.90706E-02     1.61228
   71    8   568    0.94981E-02     1.68827
   72    8   576    0.82232E-02     1.75405
   73    8   584    0.52371E-02     1.79595
   74    8   592    0.33289E-02     1.82258
   75    8   600    0.21160E-02     1.83951
   76    8   608    0.13450E-02     1.85027
   77    8   616    0.85493E-03     1.85711
   78    8   624    0.61189E-03     1.86200
   79    8   632    0.52473E-03     1.86620
   80    8   640    0.35483E-03     1.86904
   81    8   648    0.50920E-03     1.87311
   82    8   656    0.54286E-03     1.87746
   83    8   664    0.66917E-03     1.88281
   84    8   672    0.10153E-02     1.89093
   85    8   680    0.16142E-02     1.90385
   86    8   688    0.25663E-02     1.92438
   87    8   696    0.40801E-02     1.95702
   88    8   704    0.29597E-02     1.98069
   89    8   712    0.18813E-02     1.99575
   90    8   720    0.11958E-02     2.00531
   91    8   728    0.76619E-03     2.01144
   92    8   736    0.58007E-03     2.01608
   93    8   744    0.51536E-03     2.02020
   94    8   752    0.22454E-03     2.02200
   95    8   760    0.50920E-03     2.02607
   96    8   768    0.54286E-03     2.03042
   97    8   776    0.54714E-03     2.03479
   98    8   784    0.50939E-03     2.03887
   99    8   792    0.39502E-04     2.03919
  100    8   800    0.50920E-03     2.04326
  101    8   808    0.54286E-03     2.04760
  102    8   816    0.66917E-03     2.05296
  103    8   824    0.43978E-03     2.05647
  104    8   832    0.12747E-02     2.06667
  105    8   840    0.20266E-02     2.08288
  106    8   848    0.32220E-02     2.10866
  107    8   856    0.40903E-02     2.14138
  108    8   864    0.34550E-02     2.16902
  109    8   872    0.21961E-02     2.18659
  110    8   880    0.13960E-02     2.19776
  111    8   888    0.88733E-03     2.20486
  112    8   896    0.62362E-03     2.20985
  113    8   904    0.52859E-03     2.21408
  114    8   912    0.39575E-03     2.21724
  115    8   920    0.50920E-03     2.22132
  116    8   928    0.54286E-03     2.22566
  117    8   936    0.66917E-03     2.23101
  118    8   944    0.10153E-02     2.23913
  119    8   952    0.16142E-02     2.25205
  120    8   960    0.25663E-02     2.27258
  121    8   968    0.26384E-02     2.29369
  122    8   976    0.30552E-02     2.31813
  123    8   984    0.32571E-02     2.34418
  124    8   992    0.40150E-02     2.37630
  125    8  1000    0.60918E-02     2.42504
  126    8  1008    0.96851E-02     2.50252
  127    8  1016    0.10803E-01     2.58894
  128    8  1024    0.68681E-02     2.64389
  129    8  1032    0.44321E-02     2.67935
  130    8  1040    0.34201E-02     2.70671
  131    8  1048    0.30776E-02     2.73133
  132    8  1056    0.10518E-02     2.73974
  133    8  1064    0.30552E-02     2.76418
  134    8  1072    0.32571E-02     2.79024
  135    8  1080    0.29322E-02     2.81370
  136    8  1088    0.18641E-02     2.82861
  137    8  1096    0.11849E-02     2.83809
  138    8  1104    0.75316E-03     2.84412
  139    8  1112    0.50332E-03     2.84814
  140    8  1120    0.40894E-03     2.85141
  141    8  1128    0.38196E-03     2.85447
  142    8  1136    0.19691E-04     2.85463
  143    8  1144    0.38190E-03     2.85768
  144    8  1152    0.40714E-03     2.86094
  145    8  1160    0.50188E-03     2.86495
  146    8  1168    0.76147E-03     2.87105
  147    8  1176    0.12106E-02     2.88073
  148    8  1184    0.10841E-02     2.88940
  149    8  1192    0.25642E-02     2.90992
  150    8  1200    0.31961E-02     2.93549
  151    8  1208    0.38357E-02     2.96617
  152    8  1216    0.45424E-02     3.00251
  153    8  1224    0.34593E-02     3.03018
  154    8  1232    0.30868E-02     3.05488
  155    8  1240    0.12472E-02     3.06486
  156    8  1248    0.30552E-02     3.08930
  157    8  1256    0.32571E-02     3.11536
  158    8  1264    0.40150E-02     3.14748
  159    8  1272    0.60918E-02     3.19621
  160    8  1280    0.46525E-02     3.23343
  161    8  1288    0.35005E-02     3.26143
  162    8  1296    0.30974E-02     3.28621
  163    8  1304    0.14393E-02     3.29773
  164    8  1312    0.30552E-02     3.32217
  165    8  1320    0.32571E-02     3.34823
  166    8  1328    0.40150E-02     3.38035
  167    8  1336    0.60918E-02     3.42908
  168    8  1344    0.96851E-02     3.50656
  169    8  1352    0.15398E-01     3.62974
  170    8  1360    0.21383E-01     3.80081
  171    8  1368    0.22391E-01     3.97994
  172    8  1376    0.23446E-01     4.16750
  173    8  1384    0.27816E-01     4.39003
  174    8  1392    0.34758E-01     4.66809
  175    8  1400    0.36681E-01     4.96154
  176    8  1408    0.38489E-01     5.26946
  177    8  1416    0.40196E-01     5.59102
  178    8  1424    0.41813E-01     5.92553
  179    8  1432    0.43348E-01     6.27231
  180    8  1440    0.44806E-01     6.63076
  181    8  1448    0.46194E-01     7.00031
  182    8  1456    0.47514E-01     7.38042
  183    8  1464    0.48772E-01     7.77060
  184    8  1472    0.49971E-01     8.17036
  185    8  1480    0.51113E-01     8.57927
  186    8  1488    0.52203E-01     8.99689
  187    8  1496    0.53242E-01     9.42282
  188    8  1504    0.54233E-01     9.85669
  189    8  1512    0.55180E-01    10.29813
  190    8  1520    0.56084E-01    10.74681
  191    8  1528    0.56948E-01    11.20239
  192    8  1536    0.57774E-01    11.66458
  193    8  1544    0.58563E-01    12.13309
  194    8  1552    0.59318E-01    12.60763
  195    8  1560    0.60041E-01    13.08796
  196    8  1568    0.60733E-01    13.57382
  197    8  1576    0.61396E-01    14.06499
  198    8  1584    0.62031E-01    14.56124
  199    8  1592    0.62640E-01    15.06236
  200    8  1600    0.41067E-01    15.39089
Time Now =         1.3119  Delta time =         0.3084 End GenGrid

----------------------------------------------------------------------
AngGCt - generate angular functions
----------------------------------------------------------------------

Maximum scattering l (lmax) =   50
Maximum scattering m (mmaxs) =   50
Maximum numerical integration l (lmaxi) =   40
Maximum numerical integration m (mmaxi) =   40
Maximum l to include in the asymptotic region (lmasym) =   21
Parameter used to determine the cutoff points (PCutRd) =  0.10000000E-07 au
Maximum E used to determine grid (in eV) =       50.00000
Print flag (iprnfg) =    0
lmasymtyts =   21
 Actual value of lmasym found =     21
Number of regions of the same l expansion (NAngReg) =   21
Angular regions
    1 L =    2  from (    1)         0.00198  to (    7)         0.01389
    2 L =    4  from (    8)         0.01587  to (   15)         0.03513
    3 L =    6  from (   16)         0.03788  to (   23)         0.06875
    4 L =    8  from (   24)         0.07317  to (   31)         0.11450
    5 L =   11  from (   32)         0.12041  to (   39)         0.16865
    6 L =   13  from (   40)         0.17554  to (   47)         0.22483
    7 L =   21  from (   48)         0.23187  to (   71)         0.36546
    8 L =   29  from (   72)         0.37050  to (   87)         0.43039
    9 L =   37  from (   88)         0.43402  to (   95)         0.45526
   10 L =   45  from (   96)         0.45830  to (  103)         0.47765
   11 L =   50  from (  104)         0.48042  to (  232)         0.68252
   12 L =   45  from (  233)         0.68654  to (  240)         0.71469
   13 L =   37  from (  241)         0.71986  to (  248)         0.75604
   14 L =   29  from (  249)         0.76289  to (  255)         0.80397
   15 L =   37  from (  256)         0.81081  to (  263)         0.85625
   16 L =   45  from (  264)         0.86274  to (  271)         0.90054
   17 L =   50  from (  272)         0.90594  to ( 1360)         3.80081
   18 L =   45  from ( 1361)         3.82320  to ( 1368)         3.97994
   19 L =   37  from ( 1369)         4.00338  to ( 1376)         4.16750
   20 L =   29  from ( 1377)         4.19532  to ( 1392)         4.66809
   21 L =   21  from ( 1393)         4.70477  to ( 1600)        15.39089
There are     2 angular regions for computing spherical harmonics
    1 lval =   21
    2 lval =   50
Last grid points by processor WorkExp =     1.500
Proc id =   -1  Last grid point =       1
Proc id =    0  Last grid point =     120
Proc id =    1  Last grid point =     160
Proc id =    2  Last grid point =     208
Proc id =    3  Last grid point =     256
Proc id =    4  Last grid point =     304
Proc id =    5  Last grid point =     344
Proc id =    6  Last grid point =     384
Proc id =    7  Last grid point =     432
Proc id =    8  Last grid point =     472
Proc id =    9  Last grid point =     512
Proc id =   10  Last grid point =     552
Proc id =   11  Last grid point =     600
Proc id =   12  Last grid point =     640
Proc id =   13  Last grid point =     680
Proc id =   14  Last grid point =     720
Proc id =   15  Last grid point =     768
Proc id =   16  Last grid point =     808
Proc id =   17  Last grid point =     848
Proc id =   18  Last grid point =     896
Proc id =   19  Last grid point =     936
Proc id =   20  Last grid point =     976
Proc id =   21  Last grid point =    1016
Proc id =   22  Last grid point =    1064
Proc id =   23  Last grid point =    1104
Proc id =   24  Last grid point =    1144
Proc id =   25  Last grid point =    1184
Proc id =   26  Last grid point =    1232
Proc id =   27  Last grid point =    1272
Proc id =   28  Last grid point =    1312
Proc id =   29  Last grid point =    1352
Proc id =   30  Last grid point =    1448
Proc id =   31  Last grid point =    1600
Time Now =         4.8374  Delta time =         3.5255 End AngGCt

----------------------------------------------------------------------
RotOrb - Determine rotation of degenerate orbitals
----------------------------------------------------------------------


 R of maximum density
     1  Orig    1  Eng =  -20.553984  A     1 at max irg = 1136  r =   2.85463
     2  Orig    2  Eng =  -11.333301  A     1 at max irg =  792  r =   2.03919
     3  Orig    3  Eng =  -11.258466  A     1 at max irg =  480  r =   1.33055
     4  Orig    4  Eng =  -11.255892  A     1 at max irg =  912  r =   2.21724
     5  Orig    5  Eng =  -11.251740  A     1 at max irg =  360  r =   1.10219
     6  Orig    6  Eng =  -11.249718  A     1 at max irg =  176  r =   0.57120
     7  Orig    7  Eng =  -11.249139  A     1 at max irg =  752  r =   2.02200
     8  Orig    8  Eng =  -11.247526  A     1 at max irg =  640  r =   1.86904
     9  Orig    9  Eng =   -1.397572  A     1 at max irg = 1024  r =   2.64389
    10  Orig   10  Eng =   -1.176611  A     1 at max irg =  560  r =   1.61228
    11  Orig   11  Eng =   -1.052701  A     1 at max irg =  648  r =   1.87311
    12  Orig   12  Eng =   -1.036453  A     1 at max irg =  560  r =   1.61228
    13  Orig   13  Eng =   -0.894367  A     1 at max irg =  576  r =   1.75405
    14  Orig   14  Eng =   -0.848912  A     1 at max irg =  952  r =   2.25205
    15  Orig   15  Eng =   -0.793936  A     1 at max irg = 1000  r =   2.42504
    16  Orig   16  Eng =   -0.723360  A     1 at max irg = 1040  r =   2.70671
    17  Orig   17  Eng =   -0.680732  A     1 at max irg =  848  r =   2.10866
    18  Orig   18  Eng =   -0.655529  A     1 at max irg = 1232  r =   3.05488
    19  Orig   19  Eng =   -0.622665  A     1 at max irg = 1088  r =   2.82861
    20  Orig   20  Eng =   -0.618821  A     1 at max irg =  864  r =   2.16902
    21  Orig   21  Eng =   -0.606343  A     1 at max irg =  560  r =   1.61228
    22  Orig   22  Eng =   -0.558871  A     1 at max irg = 1096  r =   2.83809
    23  Orig   23  Eng =   -0.531062  A     1 at max irg =  576  r =   1.75405
    24  Orig   24  Eng =   -0.511166  A     1 at max irg =  856  r =   2.14138
    25  Orig   25  Eng =   -0.506211  A     1 at max irg =  848  r =   2.10866
    26  Orig   26  Eng =   -0.428808  A     1 at max irg = 1072  r =   2.79024
    27  Orig   27  Eng =   -0.357359  A     1 at max irg =  680  r =   1.90385
    28  Orig   28  Eng =   -0.353900  A     1 at max irg =  840  r =   2.08288

Rotation coefficients for orbital     1  grp =    1 A     1
     1  1.0000000000

Rotation coefficients for orbital     2  grp =    2 A     1
     1  1.0000000000

Rotation coefficients for orbital     3  grp =    3 A     1
     1  1.0000000000

Rotation coefficients for orbital     4  grp =    4 A     1
     1  1.0000000000

Rotation coefficients for orbital     5  grp =    5 A     1
     1  1.0000000000

Rotation coefficients for orbital     6  grp =    6 A     1
     1  1.0000000000

Rotation coefficients for orbital     7  grp =    7 A     1
     1  1.0000000000

Rotation coefficients for orbital     8  grp =    8 A     1
     1  1.0000000000

Rotation coefficients for orbital     9  grp =    9 A     1
     1  1.0000000000

Rotation coefficients for orbital    10  grp =   10 A     1
     1  1.0000000000

Rotation coefficients for orbital    11  grp =   11 A     1
     1  1.0000000000

Rotation coefficients for orbital    12  grp =   12 A     1
     1  1.0000000000

Rotation coefficients for orbital    13  grp =   13 A     1
     1  1.0000000000

Rotation coefficients for orbital    14  grp =   14 A     1
     1  1.0000000000

Rotation coefficients for orbital    15  grp =   15 A     1
     1  1.0000000000

Rotation coefficients for orbital    16  grp =   16 A     1
     1  1.0000000000

Rotation coefficients for orbital    17  grp =   17 A     1
     1  1.0000000000

Rotation coefficients for orbital    18  grp =   18 A     1
     1  1.0000000000

Rotation coefficients for orbital    19  grp =   19 A     1
     1  1.0000000000

Rotation coefficients for orbital    20  grp =   20 A     1
     1  1.0000000000

Rotation coefficients for orbital    21  grp =   21 A     1
     1  1.0000000000

Rotation coefficients for orbital    22  grp =   22 A     1
     1  1.0000000000

Rotation coefficients for orbital    23  grp =   23 A     1
     1  1.0000000000

Rotation coefficients for orbital    24  grp =   24 A     1
     1  1.0000000000

Rotation coefficients for orbital    25  grp =   25 A     1
     1  1.0000000000

Rotation coefficients for orbital    26  grp =   26 A     1
     1  1.0000000000

Rotation coefficients for orbital    27  grp =   27 A     1
     1  1.0000000000

Rotation coefficients for orbital    28  grp =   28 A     1
     1  1.0000000000
Number of orbital groups and degeneracis are        28
  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
  1  1  1  1  1  1  1  1
Number of orbital groups and number of electrons when fully occupied
        28
  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2  2
  2  2  2  2  2  2  2  2
Time Now =         7.4283  Delta time =         2.5909 End RotOrb

----------------------------------------------------------------------
ExpOrb - Single Center Expansion Program
----------------------------------------------------------------------

 First orbital group to expand (mofr) =    1
 Last orbital group to expand (moto) =   28
Orbital     1 of  A     1 symmetry normalization integral =  0.85882994
Orbital     2 of  A     1 symmetry normalization integral =  0.98798133
Orbital     3 of  A     1 symmetry normalization integral =  0.99791027
Orbital     4 of  A     1 symmetry normalization integral =  0.97697076
Orbital     5 of  A     1 symmetry normalization integral =  0.99846988
Orbital     6 of  A     1 symmetry normalization integral =  0.99964577
Orbital     7 of  A     1 symmetry normalization integral =  0.98809487
Orbital     8 of  A     1 symmetry normalization integral =  0.98760630
Orbital     9 of  A     1 symmetry normalization integral =  0.99328857
Orbital    10 of  A     1 symmetry normalization integral =  0.99953185
Orbital    11 of  A     1 symmetry normalization integral =  0.99929168
Orbital    12 of  A     1 symmetry normalization integral =  0.99966188
Orbital    13 of  A     1 symmetry normalization integral =  0.99908904
Orbital    14 of  A     1 symmetry normalization integral =  0.99977093
Orbital    15 of  A     1 symmetry normalization integral =  0.99928140
Orbital    16 of  A     1 symmetry normalization integral =  0.99987193
Orbital    17 of  A     1 symmetry normalization integral =  0.99974931
Orbital    18 of  A     1 symmetry normalization integral =  0.99946636
Orbital    19 of  A     1 symmetry normalization integral =  0.99993195
Orbital    20 of  A     1 symmetry normalization integral =  0.99972591
Orbital    21 of  A     1 symmetry normalization integral =  0.99998510
Orbital    22 of  A     1 symmetry normalization integral =  0.99985319
Orbital    23 of  A     1 symmetry normalization integral =  0.99994392
Orbital    24 of  A     1 symmetry normalization integral =  0.99998675
Orbital    25 of  A     1 symmetry normalization integral =  0.99988759
Orbital    26 of  A     1 symmetry normalization integral =  0.99975493
Orbital    27 of  A     1 symmetry normalization integral =  0.99998103
Orbital    28 of  A     1 symmetry normalization integral =  0.99997676
Time Now =        37.5316  Delta time =        30.1033 End ExpOrb

+ Command GenFormPhIon
+ 

----------------------------------------------------------------------
SymProd - Construct products of symmetry types
----------------------------------------------------------------------

Number of sets of degenerate orbitals =   28
Set    1  has degeneracy     1
Orbital     1  is num     1  type =   1  name - A     1
Set    2  has degeneracy     1
Orbital     1  is num     2  type =   1  name - A     1
Set    3  has degeneracy     1
Orbital     1  is num     3  type =   1  name - A     1
Set    4  has degeneracy     1
Orbital     1  is num     4  type =   1  name - A     1
Set    5  has degeneracy     1
Orbital     1  is num     5  type =   1  name - A     1
Set    6  has degeneracy     1
Orbital     1  is num     6  type =   1  name - A     1
Set    7  has degeneracy     1
Orbital     1  is num     7  type =   1  name - A     1
Set    8  has degeneracy     1
Orbital     1  is num     8  type =   1  name - A     1
Set    9  has degeneracy     1
Orbital     1  is num     9  type =   1  name - A     1
Set   10  has degeneracy     1
Orbital     1  is num    10  type =   1  name - A     1
Set   11  has degeneracy     1
Orbital     1  is num    11  type =   1  name - A     1
Set   12  has degeneracy     1
Orbital     1  is num    12  type =   1  name - A     1
Set   13  has degeneracy     1
Orbital     1  is num    13  type =   1  name - A     1
Set   14  has degeneracy     1
Orbital     1  is num    14  type =   1  name - A     1
Set   15  has degeneracy     1
Orbital     1  is num    15  type =   1  name - A     1
Set   16  has degeneracy     1
Orbital     1  is num    16  type =   1  name - A     1
Set   17  has degeneracy     1
Orbital     1  is num    17  type =   1  name - A     1
Set   18  has degeneracy     1
Orbital     1  is num    18  type =   1  name - A     1
Set   19  has degeneracy     1
Orbital     1  is num    19  type =   1  name - A     1
Set   20  has degeneracy     1
Orbital     1  is num    20  type =   1  name - A     1
Set   21  has degeneracy     1
Orbital     1  is num    21  type =   1  name - A     1
Set   22  has degeneracy     1
Orbital     1  is num    22  type =   1  name - A     1
Set   23  has degeneracy     1
Orbital     1  is num    23  type =   1  name - A     1
Set   24  has degeneracy     1
Orbital     1  is num    24  type =   1  name - A     1
Set   25  has degeneracy     1
Orbital     1  is num    25  type =   1  name - A     1
Set   26  has degeneracy     1
Orbital     1  is num    26  type =   1  name - A     1
Set   27  has degeneracy     1
Orbital     1  is num    27  type =   1  name - A     1
Set   28  has degeneracy     1
Orbital     1  is num    28  type =   1  name - A     1
Orbital occupations by degenerate group
    1  A        occ = 2
    2  A        occ = 2
    3  A        occ = 2
    4  A        occ = 2
    5  A        occ = 2
    6  A        occ = 2
    7  A        occ = 2
    8  A        occ = 2
    9  A        occ = 2
   10  A        occ = 2
   11  A        occ = 2
   12  A        occ = 2
   13  A        occ = 2
   14  A        occ = 2
   15  A        occ = 2
   16  A        occ = 2
   17  A        occ = 2
   18  A        occ = 2
   19  A        occ = 2
   20  A        occ = 2
   21  A        occ = 2
   22  A        occ = 2
   23  A        occ = 2
   24  A        occ = 2
   25  A        occ = 2
   26  A        occ = 2
   27  A        occ = 2
   28  A        occ = 1
The dimension of each irreducable representation is
    A     (  1)
Symmetry of the continuum orbital is A    
Symmetry of the total state is A    
Spin degeneracy of the total state is =    1
Symmetry of the target state is A    
Spin degeneracy of the target state is =    2
Symmetry of the initial state is A    
Spin degeneracy of the initial state is =    1
Orbital occupations of initial state by degenerate group
    1  A        occ = 2
    2  A        occ = 2
    3  A        occ = 2
    4  A        occ = 2
    5  A        occ = 2
    6  A        occ = 2
    7  A        occ = 2
    8  A        occ = 2
    9  A        occ = 2
   10  A        occ = 2
   11  A        occ = 2
   12  A        occ = 2
   13  A        occ = 2
   14  A        occ = 2
   15  A        occ = 2
   16  A        occ = 2
   17  A        occ = 2
   18  A        occ = 2
   19  A        occ = 2
   20  A        occ = 2
   21  A        occ = 2
   22  A        occ = 2
   23  A        occ = 2
   24  A        occ = 2
   25  A        occ = 2
   26  A        occ = 2
   27  A        occ = 2
   28  A        occ = 2
Open shell symmetry types
    1  A      iele =    1
Use only configuration of type A    
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    A     (  1)

 representation A      component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Open shell symmetry types
    1  A      iele =    1
    2  A      iele =    1
Use only configuration of type A    
 Each irreducable representation is present the number of times indicated
    A     (  1)

 representation A      component     1  fun    1
Symmeterized Function from AddNewShell
    1:  -0.70711   0.00000    1    4
    2:   0.70711   0.00000    2    3
Open shell symmetry types
    1  A      iele =    1
Use only configuration of type A    
MS2 =    1  SDGN =    2
NumAlpha =    1
List of determinants found
    1:   1.00000   0.00000    1
Spin adapted configurations
Configuration    1
    1:   1.00000   0.00000    1
 Each irreducable representation is present the number of times indicated
    A     (  1)

 representation A      component     1  fun    1
Symmeterized Function
    1:   1.00000   0.00000    1
Direct product basis set
Direct product basis function
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   42   43   44   45   46   47   48   49   50
                             51   52   53   54   55   58
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   42   43   44   45   46   47   48   49   50
                             51   52   53   54   56   57
Closed shell target
Time Now =        37.5327  Delta time =         0.0011 End SymProd

----------------------------------------------------------------------
MatEle - Program to compute Matrix Elements over Determinants
----------------------------------------------------------------------

Configuration     1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   42   43   44   45   46   47   48   49   50
                             51   52   53   54   55   58
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   42   43   44   45   46   47   48   49   50
                             51   52   53   54   56   57
Direct product Configuration Cont sym =    1  Targ sym =    1
    1:  -0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   42   43   44   45   46   47   48   49   50
                             51   52   53   54   55   58
    2:   0.70711   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   42   43   44   45   46   47   48   49   50
                             51   52   53   54   56   57
Overlap of Direct Product expansion and Symmeterized states
Symmetry of Continuum =    1
Symmetry of target =    1
Symmetry of total states =    1

Total symmetry component =    1

Cont      Target Component
Comp        1
   1   0.10000000E+01
Initial State Configuration
    1:   1.00000   0.00000    1    2    3    4    5    6    7    8    9   10
                             11   12   13   14   15   16   17   18   19   20
                             21   22   23   24   25   26   27   28   29   30
                             31   32   33   34   35   36   37   38   39   40
                             41   42   43   44   45   46   47   48   49   50
                             51   52   53   54   55   56
One electron matrix elements between initial and final states
    1:   -1.414213562    0.000000000  <   55|   57>

Reduced formula list
    1   28    1 -0.1414213562E+01
Time Now =        37.5331  Delta time =         0.0004 End MatEle

+ Command DipoleOp
+ 

----------------------------------------------------------------------
DipoleOp - Dipole Operator Program
----------------------------------------------------------------------

Number of orbitals in formula for the dipole operator (NOrbSel) =    1
Symmetry of the continuum orbital (iContSym) =     1 or A    
Symmetry of total final state (iTotalSym) =     1 or A    
Symmetry of the initial state (iInitSym) =     1 or A    
Symmetry of the ionized target state (iTargSym) =     1 or A    
List of unique symmetry types
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
Unique dipole matrix type     1 Dipole symmetry type =A    
     Final state symmetry type = A      Target sym =A    
     Continuum type =A    
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
Irreducible representation containing the dipole operator is A    
Number of different dipole operators in this representation is     3
In the product of the symmetry types A     A    
 Each irreducable representation is present the number of times indicated
    A     (  1)
Vector of the total symmetry
ie =    1  ij =    1
    1 (  0.10000000E+01,  0.00000000E+00)
Component Dipole Op Sym =  1 goes to Total Sym component   1 phase = 1.0

Dipole operator types by symmetry components (x=1, y=2, z=3)
sym comp =  1
  coefficients =  1.00000000  0.00000000  0.00000000
  coefficients =  0.00000000  0.00000000  1.00000000
  coefficients =  0.00000000  1.00000000  0.00000000

Formula for dipole operator

Dipole operator sym comp 1  index =    1
  1  Cont comp  1  Orb 28  Coef =  -1.4142135620

Dipole operator sym comp 1  index =    2
  1  Cont comp  1  Orb 28  Coef =  -1.4142135620

Dipole operator sym comp 1  index =    3
  1  Cont comp  1  Orb 28  Coef =  -1.4142135620
Symmetry type to write out (SymTyp) =A    
Time Now =       214.1647  Delta time =       176.6315 End DipoleOp

+ Command GetPot
+ 

----------------------------------------------------------------------
Den - Electron density construction program
----------------------------------------------------------------------

Total density =     55.00000000
Time Now =       217.1331  Delta time =         2.9685 End Den

----------------------------------------------------------------------
StPot - Compute the static potential from the density
----------------------------------------------------------------------

 vasymp =  0.55000000E+02 facnorm =  0.10000000E+01
Time Now =       219.1543  Delta time =         2.0212 Electronic part
Time Now =       219.4552  Delta time =         0.3009 End StPot

+ Command PhIon
+ 

----------------------------------------------------------------------
Fege - FEGE exchange potential construction program
----------------------------------------------------------------------

 Off set energy for computing fege eta (ecor) =  0.94900000E+01  eV
 Do E =  0.10000000E+01 eV (  0.36749326E-01 AU)
Time Now =       219.9650  Delta time =         0.5098 End Fege

----------------------------------------------------------------------
ScatStab - Iterative exchange scattering program (rev. 04/25/2005)
----------------------------------------------------------------------

Unit for output of final k matrices (iukmat) =    60
Symmetry type of scattering solution (symtps) = A     1
Form of the Green's operator used (iGrnType) =    -1
Flag for dipole operator (DipoleFlag) =      T
Maximum l for computed scattering solutions (LMaxK) =   19
Maximum number of iterations (itmax) =   15
Convergence criterion on change in rmsq k matrix (cutkdf) =  0.10000000E-05
Maximum l to include in potential (lpotct) =   -1
No exchange flag =   F
Runge Kutta factor  used (RungeKuttaFac) =    4
Error estimate for integrals used in convergence test (EpsIntError) =  0.10000000E-07
General print flag (iprnfg) =    0
Number of integration regions (NIntRegionR) =   40
Factor for number of points in asymptotic region (HFacWaveAsym) =  10.0
Asymptotic cutoff (EpsAsym) =  0.10000000E-06
Asymptotic cutoff type (iAsymCond) =    1
Number of integration regions used =    62
Number of partial waves (np) =  2469
Number of asymptotic solutions on the right (NAsymR) =   400
Number of asymptotic solutions on the left (NAsymL) =     6
First solution on left to compute is (NAsymLF) =     1
Last solution on left to compute is (NAsymLL) =     6
Maximum in the asymptotic region (lpasym) =   21
Number of partial waves in the asymptotic region (npasym) =  484
Number of orthogonality constraints (NOrthUse) =   28
Number of different asymptotic potentials =    3
Maximum number of asymptotic partial waves = 1849
Maximum l used in usual function (lmax) =   50
Maximum m used in usual function (LMax) =   50
Maxamum l used in expanding static potential (lpotct) =  100
Maximum l used in exapnding the exchange potential (lmaxab) =  100
Higest l included in the expansion of the wave function (lnp) =   50
Higest l included in the K matrix (lna) =   19
Highest l used at large r (lpasym) =   21
Higest l used in the asymptotic potential (lpzb) =   42
Maximum L used in the homogeneous solution (LMaxHomo) =   25
Number of partial waves in the homogeneous solution (npHomo) =  676
Time Now =       220.0870  Delta time =         0.1220 Energy independent setup

Compute solution for E =    1.0000000000 eV
Found fege potential
Charge on the molecule (zz) =  1.0
Assumed asymptotic polarization is  0.00000000E+00 au
 stpote at the end of the grid
For potential     1
 i =  1  lval =   0  1/r^n n =   4  StPot(RMax) = -0.94368957E-15 Asymp Coef   =  -0.14409038E-08 (eV Angs^(n)) 
 i =  2  lval =   1  1/r^n n =   2  StPot(RMax) =  0.62501925E-02 Asymp Moment =  -0.66793048E+00 (e Angs^(n-1)) 
 i =  3  lval =   1  1/r^n n =   2  StPot(RMax) =  0.56310259E-06 Asymp Moment =  -0.60176287E-04 (e Angs^(n-1)) 
 i =  4  lval =   1  1/r^n n =   2  StPot(RMax) = -0.14269802E-02 Asymp Moment =   0.15249507E+00 (e Angs^(n-1)) 
For potential     2
 i =  1  exps = -0.11633829E+03 -0.20000000E+01  stpote = -0.13131628E-17
 i =  2  exps = -0.11633829E+03 -0.20000000E+01  stpote = -0.14403900E-17
 i =  3  exps = -0.11633829E+03 -0.20000000E+01  stpote = -0.15710216E-17
 i =  4  exps = -0.11633829E+03 -0.20000000E+01  stpote = -0.17077968E-17
For potential     3
Number of asymptotic regions =      27
Final point in integration =   0.63525860E+03 Angstroms
Last asymptotic region is special region for dipole potential
Time Now =      7595.9974  Delta time =      7375.9104 End SolveHomo
      Final Dipole matrix
     ROW  1
  ( 0.12117236E-03,-0.74489373E-04) (-0.34205076E-03,-0.10028408E-04)
  ( 0.95431850E-01,-0.18561682E+00) ( 0.14056083E-03,-0.34484346E-04)
  (-0.20832593E-03, 0.31452660E-03) (-0.14249497E+00,-0.22855858E+00)
  ( 0.84199909E-04,-0.19851627E-03) (-0.26794516E+00,-0.50163473E+00)
  (-0.13620537E-03,-0.26545090E-03) ( 0.29736766E-03, 0.26794228E-03)
  (-0.42779056E+00,-0.19639369E-01) ( 0.52975057E-03,-0.40926269E-03)
  (-0.12804234E+01, 0.43277408E+00) (-0.14159336E-03,-0.45102912E-04)
  ( 0.45624516E+00, 0.19818870E-01) (-0.44313469E-04,-0.82725007E-04)
  ( 0.25789173E-03, 0.15221820E-03) (-0.47229223E+00, 0.58124693E-01)
  ( 0.37577002E-03,-0.60432195E-04) ( 0.20148850E+00,-0.18074922E+00)
  (-0.32622780E-03,-0.34555797E-04) ( 0.39188204E+00, 0.61296543E-01)
  ( 0.10861259E-03,-0.44632067E-04) (-0.10218454E+01,-0.12043659E+00)
  (-0.66228014E-04,-0.10501353E-03) ( 0.13762082E-03, 0.81576920E-04)
  ( 0.26999429E-01,-0.90064458E-01) ( 0.46144546E-04, 0.24478252E-04)
  (-0.65720441E-02, 0.21269706E-01) (-0.10455457E-03,-0.34240628E-04)
  ( 0.23543432E-01,-0.17220852E-01) ( 0.43788761E-05, 0.13780554E-04)
  ( 0.81427686E-01, 0.12110805E+00) (-0.55959680E-05,-0.21388883E-04)
  (-0.19107701E+00,-0.21322712E+00) ( 0.75492425E-04,-0.49820708E-04)
  ( 0.23049894E-04, 0.28992688E-04) ( 0.10077182E-02, 0.27369307E-02)
  ( 0.54345887E-05, 0.60165180E-06) ( 0.53952559E-02,-0.13153586E-01)
  (-0.19060163E-04,-0.10818035E-04) (-0.60657754E-02, 0.18593610E-01)
  ( 0.15886469E-04, 0.11463751E-04) (-0.78359984E-02,-0.66923788E-02)
  (-0.13172629E-05, 0.91016309E-05) ( 0.19787955E-01, 0.21796482E-01)
  (-0.10676891E-05,-0.11500344E-04) (-0.23360757E-01,-0.46539773E-01)
  ( 0.18866746E-04,-0.57236800E-05) ( 0.31285088E-05, 0.60411661E-05)
  (-0.35938142E-03,-0.20355024E-02) (-0.91788378E-06, 0.96331822E-07)
  ( 0.81262854E-03, 0.70456899E-03) (-0.88106857E-06,-0.24377335E-05)
  (-0.13377988E-02, 0.46716032E-03) ( 0.15293862E-05, 0.30956915E-05)
  ( 0.10307798E-02,-0.45824066E-03) ( 0.11093627E-06,-0.70428020E-06)
  (-0.13244622E-02,-0.30513286E-02) (-0.15267277E-06, 0.18689590E-05)
  ( 0.21379695E-02, 0.55453949E-02) (-0.86571172E-06,-0.20581344E-05)
  (-0.75760224E-03,-0.78330956E-02) ( 0.44778502E-05, 0.51144115E-06)
  ( 0.48287029E-06, 0.90373234E-06) ( 0.12219922E-03,-0.19414646E-03)
  (-0.19777913E-06,-0.25588830E-06) ( 0.44734348E-04,-0.50755007E-04)
  ( 0.90073238E-08,-0.98571003E-07) (-0.13984174E-03, 0.22855645E-03)
  ( 0.11745074E-06, 0.29371669E-06) ( 0.18439520E-03,-0.31400124E-03)
  (-0.11262663E-06,-0.26594776E-06) ( 0.33011859E-04, 0.13129567E-03)
  ( 0.56427751E-07,-0.21837842E-06) (-0.81504971E-04,-0.41611496E-03)
  (-0.77908530E-07, 0.36502304E-06) ( 0.10375840E-03, 0.72764812E-03)
  (-0.12504131E-07,-0.33752336E-06) (-0.58044826E-04,-0.74267912E-03)
  ( 0.36458810E-06, 0.98608383E-07) ( 0.25275685E-07, 0.14149045E-06)
  ( 0.10911910E-05,-0.35018542E-04) (-0.24332792E-07,-0.50896837E-07)
  ( 0.11941841E-04, 0.20530810E-04) ( 0.16222559E-07,-0.47370230E-08)
  (-0.25702041E-04,-0.38105179E-05) (-0.68689824E-08, 0.34711448E-07)
  ( 0.36102990E-04,-0.88265788E-05) ( 0.35169185E-08,-0.45971245E-07)
  (-0.28106288E-04, 0.86577991E-05) (-0.57606731E-08, 0.10561353E-07)
  ( 0.35111385E-05, 0.30738525E-04) ( 0.12895649E-07,-0.29243655E-07)
  ( 0.22616802E-05,-0.59155003E-04) (-0.81637064E-08, 0.38884428E-07)
  (-0.21398242E-04, 0.89775576E-04) (-0.11946925E-07,-0.35023527E-07)
  ( 0.30433324E-04,-0.10380210E-03) ( 0.64110186E-07,-0.27266167E-08)
  (-0.70436016E-09, 0.13180621E-07) ( 0.19892154E-05,-0.38056172E-05)
  (-0.80127452E-09,-0.69943633E-08) (-0.55649617E-06, 0.17647601E-05)
  ( 0.16956337E-08, 0.27148339E-08) (-0.11228899E-05,-0.34407352E-07)
  (-0.16330216E-08, 0.44101550E-09) ( 0.23675275E-05,-0.11189297E-05)
  ( 0.11863207E-08,-0.23709045E-08) (-0.30980722E-05, 0.17266762E-05)
  (-0.68368363E-09, 0.21961905E-08) ( 0.30184856E-06,-0.10504450E-05)
  (-0.12419818E-08, 0.20456757E-08) (-0.91216805E-06, 0.31331673E-05)
  ( 0.21479829E-08,-0.36854776E-08) ( 0.15849664E-05,-0.47997592E-05)
  (-0.20481991E-08, 0.42294073E-08) (-0.28376351E-05, 0.47454982E-05)
  ( 0.36600769E-09,-0.35537454E-08) ( 0.39585247E-05,-0.42580531E-05)
  ( 0.44834663E-08, 0.19058891E-08) (-0.15845254E-09, 0.10607034E-08)
  ( 0.18079967E-06,-0.33600372E-06) (-0.34048396E-10,-0.68094684E-09)
  ( 0.37745570E-08, 0.24144313E-06) ( 0.15209120E-09, 0.33054053E-09)
  (-0.14866690E-06,-0.15684066E-06) (-0.17879220E-09,-0.12546491E-10)
  ( 0.27462478E-06, 0.72442355E-07) ( 0.18015074E-09,-0.18776265E-09)
  (-0.36044155E-06,-0.10037640E-07) (-0.18571807E-09, 0.27330436E-09)
  ( 0.27577300E-06,-0.53504096E-08) ( 0.75871335E-10,-0.67189900E-10)
  ( 0.44347270E-07,-0.15220577E-06) (-0.18647329E-09, 0.18261031E-09)
  (-0.14696662E-06, 0.30988655E-06) ( 0.20595679E-09,-0.24666946E-09)
  ( 0.28730883E-06,-0.48270181E-06) (-0.12328259E-09, 0.25467633E-09)
  (-0.34509188E-06, 0.55710166E-06) (-0.74210029E-10,-0.15520716E-09)
  ( 0.31342094E-06,-0.42895055E-06) ( 0.32766903E-09,-0.10908651E-09)
  (-0.21260143E-10, 0.82932523E-10) ( 0.24262905E-07,-0.21746785E-07)
  ( 0.17002393E-10,-0.65278581E-10) (-0.11559631E-07, 0.18752397E-07)
  (-0.14718651E-11, 0.44585534E-10) ( 0.90500887E-09,-0.11820466E-07)
  (-0.11835491E-10,-0.22894507E-10) ( 0.98351572E-08, 0.64861818E-08)
  ( 0.17513668E-10, 0.58776547E-11) (-0.18798637E-07,-0.26154985E-08)
  (-0.18007277E-10, 0.46166504E-11) ( 0.24257465E-07,-0.12731387E-10)
  ( 0.12435606E-10,-0.59480260E-11) (-0.38950334E-08, 0.41077671E-08)
  ( 0.10716062E-10,-0.91522118E-11) ( 0.11279893E-07,-0.11247205E-07)
  (-0.19300354E-10, 0.17164980E-10) (-0.18600085E-07, 0.14496458E-07)
  ( 0.21693270E-10,-0.20893507E-10) ( 0.28348260E-07,-0.11693205E-07)
  (-0.15389659E-10, 0.19845664E-10) (-0.34858322E-07, 0.10015980E-07)
  ( 0.14485138E-11,-0.15128225E-10) ( 0.26065804E-07,-0.94506777E-08)
  ( 0.14213261E-10,-0.99714405E-11) (-0.11489308E-11, 0.44264185E-11)
  ( 0.14786463E-08,-0.11644346E-08) ( 0.16778221E-11,-0.35210116E-11)
  (-0.73032327E-09, 0.12490570E-08) (-0.44494445E-12, 0.27393106E-11)
  (-0.17366099E-09,-0.10839511E-08) (-0.49687053E-12,-0.16496207E-11)
  ( 0.93718986E-09, 0.95389215E-09) ( 0.96926935E-12, 0.54291704E-12)
  (-0.15594042E-08,-0.80918457E-09) (-0.12539466E-11, 0.24279055E-12)
  ( 0.19670445E-08, 0.71644751E-09) ( 0.14193316E-11,-0.61329258E-12)
  (-0.14906517E-08,-0.49914980E-09) (-0.48597195E-12, 0.21029191E-12)
  (-0.40120950E-09, 0.34717262E-09) ( 0.12322881E-11,-0.52414594E-12)
  ( 0.10084187E-08,-0.81274916E-09) (-0.15033484E-11, 0.63655717E-12)
  (-0.16295736E-08, 0.13545726E-08) ( 0.12678764E-11,-0.63072703E-12)
  ( 0.18574140E-08,-0.14759527E-08) (-0.54782447E-12, 0.40196655E-12)
  (-0.17413154E-08, 0.10146129E-08) (-0.37314963E-12, 0.26849947E-12)
  ( 0.13234639E-08,-0.80251063E-09) ( 0.20012586E-11,-0.28546327E-11)
  (-0.10097856E-12, 0.36242761E-12) ( 0.14997701E-09,-0.63157026E-10)
  ( 0.13092425E-12,-0.26633960E-12) (-0.92057379E-10, 0.68865525E-10)
  (-0.90008014E-13, 0.24903309E-12) ( 0.38436415E-10,-0.67673252E-10)
  ( 0.15109496E-13,-0.19480872E-12) ( 0.28119856E-11, 0.63134380E-10)
  ( 0.53421984E-13, 0.12608030E-12) (-0.44792222E-10,-0.59695168E-10)
  (-0.90073795E-13,-0.71146885E-13) ( 0.82149274E-10, 0.53453376E-10)
  ( 0.10029483E-12, 0.38611488E-13) (-0.10485162E-09,-0.45588384E-10)
  (-0.71247219E-13,-0.19394638E-13) ( 0.19242726E-10,-0.69381202E-11)
  (-0.50598366E-13, 0.17835355E-13) (-0.55378950E-10, 0.13712144E-10)
  ( 0.92282550E-13,-0.36776296E-13) ( 0.90718771E-10,-0.32387592E-11)
  (-0.10807785E-12, 0.47121730E-13) (-0.13223542E-09,-0.18723065E-10)
  ( 0.90245983E-13,-0.46315864E-13) ( 0.15680139E-09, 0.26084197E-10)
  (-0.48004348E-13, 0.40085156E-13) (-0.13054649E-09,-0.20883574E-10)
  ( 0.67840445E-14,-0.17570293E-14) ( 0.76369208E-10, 0.13108253E-10)
  ( 0.55541753E-13,-0.17087935E-12) (-0.15014390E-14, 0.11360832E-13)
  ( 0.56422352E-11, 0.97722244E-12) ( 0.88333299E-14,-0.99607929E-14)
  (-0.40188658E-11, 0.17898494E-11) (-0.79155157E-14, 0.97475300E-14)
  ( 0.17060069E-11,-0.32114468E-11) ( 0.32507108E-14,-0.84130674E-14)
  ( 0.10165374E-11, 0.38234121E-11) ( 0.61460555E-15, 0.65131861E-14)
  (-0.34734054E-11,-0.43173348E-11) (-0.27804121E-14,-0.41947756E-14)
  ( 0.54335000E-11, 0.47390291E-11) ( 0.43970139E-14, 0.20856329E-14)
  (-0.67306759E-11,-0.51864359E-11) (-0.51479947E-14,-0.78642154E-15)
  ( 0.50894232E-11, 0.38479310E-11) ( 0.17760944E-14,-0.35359284E-15)
  ( 0.15530276E-11, 0.77007833E-13) (-0.49823389E-14, 0.16444991E-15)
  (-0.35588557E-11, 0.54437254E-12) ( 0.60302076E-14, 0.42393734E-15)
  ( 0.52956873E-11,-0.15038823E-11) (-0.51772936E-14,-0.93857702E-15)
  (-0.58298614E-11, 0.11888265E-11) ( 0.34428977E-14, 0.14599453E-14)
  ( 0.55085844E-11, 0.43468634E-12) (-0.66813379E-15,-0.30426337E-14)
  (-0.45822593E-11,-0.64640692E-12) (-0.32963680E-14, 0.74648083E-14)
  ( 0.27527343E-11,-0.13809587E-11) ( 0.13569141E-13,-0.21339271E-13)
  ( 0.18479926E-16, 0.12682658E-14) ( 0.42479360E-12,-0.11087446E-12)
  ( 0.33552553E-15,-0.69143644E-15) (-0.37389461E-12, 0.15181987E-12)
  (-0.30933173E-15, 0.57610061E-15) ( 0.21689874E-12,-0.16543275E-12)
  ( 0.17142875E-15,-0.67409953E-15) (-0.86398836E-13, 0.20137336E-12)
  (-0.49417164E-16, 0.51769951E-15) (-0.13265899E-13,-0.24780564E-12)
  (-0.13331188E-15,-0.54358742E-15) ( 0.11901490E-12, 0.28206626E-12)
  ( 0.27665495E-15, 0.47072887E-15) (-0.21680993E-12,-0.28429702E-12)
  (-0.47291116E-15,-0.27395601E-16) ( 0.27458079E-12, 0.26641666E-12)
  ( 0.11642927E-15, 0.52185419E-15) (-0.55208967E-13,-0.70020410E-14)
  ( 0.15043145E-15,-0.13956692E-15) ( 0.15984456E-12, 0.47854245E-13)
  (-0.18518353E-15,-0.89021822E-17) (-0.26438204E-12,-0.13875701E-12)
  ( 0.10203254E-15, 0.71755280E-16) ( 0.37977492E-12, 0.23354905E-12)
  (-0.51325978E-15, 0.59227480E-16) (-0.44201508E-12,-0.25902503E-12)
  ( 0.24751616E-15,-0.20404813E-15) ( 0.38021219E-12, 0.23678504E-12)
  ( 0.44398998E-16,-0.54328973E-16) (-0.26236646E-12,-0.20646756E-12)
  (-0.64681036E-16, 0.87735958E-16) ( 0.20115926E-12, 0.12728114E-12)
  ( 0.48085539E-15,-0.83976470E-15) (-0.57471596E-16, 0.59229669E-16)
  ( 0.16308432E-13, 0.13952449E-13) (-0.72598303E-16,-0.81867074E-16)
  (-0.11398690E-13,-0.87551458E-14) ( 0.41086648E-16, 0.13789820E-15)
  ( 0.67064893E-14,-0.20333151E-15) ( 0.27893190E-16,-0.12743908E-16)
  (-0.27134447E-14, 0.70864702E-14) (-0.66830796E-16,-0.16081008E-16)
  (-0.30467687E-14,-0.11061173E-13) ( 0.40932565E-16,-0.68094703E-17)
  ( 0.79766908E-14, 0.14134206E-13) (-0.10137266E-15, 0.23467507E-16)
  (-0.12308438E-13,-0.17472794E-13) (-0.17214214E-16, 0.60575277E-16)
  ( 0.15287046E-13, 0.20229847E-13) ( 0.68462993E-16,-0.15569371E-16)
  (-0.11518540E-13,-0.15225161E-13) ( 0.91864347E-16,-0.41309560E-16)
  (-0.34475048E-14,-0.29327690E-14) (-0.34086262E-16, 0.60269210E-16)
  ( 0.72873023E-14, 0.35063518E-14) ( 0.66613032E-17, 0.52988601E-16)
  (-0.10601024E-13,-0.28596235E-14) ( 0.48027027E-16,-0.51716565E-16)
  ( 0.10949233E-13, 0.52317475E-14) ( 0.72318640E-16,-0.88858112E-16)
  (-0.10444131E-13,-0.98740255E-14) ( 0.78034938E-16, 0.18977537E-16)
  ( 0.90519950E-14, 0.10466934E-13) (-0.18302754E-15,-0.17659703E-15)
  (-0.56138803E-14,-0.43418518E-14) (-0.19099872E-15, 0.11099114E-16)
  ( 0.14464873E-14,-0.16017795E-14) ( 0.42028220E-17,-0.10677592E-15)
  ( 0.20464172E-15,-0.43820256E-15) ( 0.55652311E-15, 0.84318251E-16)
  ( 0.11738073E-15,-0.10635853E-15) (-0.74832926E-15, 0.27698705E-15)
  ( 0.52834853E-16,-0.18671062E-15) ( 0.60274453E-15,-0.15875288E-15)
  (-0.18356208E-16, 0.30929155E-15) (-0.34453008E-15, 0.34119891E-15)
  (-0.26229945E-16,-0.51973839E-16) ( 0.13266222E-15,-0.42415133E-15)
  (-0.49013756E-16, 0.10560654E-15) ( 0.75198150E-17, 0.70487987E-15)
  (-0.37757417E-16,-0.10619603E-17) (-0.10363547E-15,-0.91368397E-15)
  (-0.10779871E-15,-0.79538617E-16) ( 0.36209401E-15, 0.51134960E-15)
  (-0.92838932E-16,-0.26223835E-17) (-0.41443844E-15,-0.98553385E-15)
  ( 0.19938147E-15,-0.22192952E-15) ( 0.87124604E-16, 0.15460834E-15)
  ( 0.15915960E-15, 0.31095589E-15) (-0.36945819E-15,-0.97590258E-16)
  (-0.47248830E-16, 0.32268648E-15) ( 0.33447229E-15, 0.73377396E-15)
  ( 0.66278073E-16,-0.43545272E-15) (-0.87345426E-15,-0.72054736E-15)
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  ( 0.47330869E-11,-0.10510099E-11) (-0.73336187E-14,-0.79622294E-15)
  (-0.70616938E-11, 0.15168587E-11) ( 0.87859604E-14, 0.38377904E-15)
  ( 0.90166767E-11,-0.19208450E-11) (-0.96964157E-14,-0.18019167E-15)
  (-0.10182365E-10, 0.25667110E-11) ( 0.92024722E-14,-0.32215705E-16)
  ( 0.10318273E-10,-0.35742086E-11) (-0.69282131E-14, 0.96928387E-15)
  (-0.92940746E-11, 0.46542917E-11) ( 0.20210349E-14,-0.34716782E-14)
  ( 0.20655034E-15, 0.20747797E-15) (-0.27491819E-12,-0.33872529E-12)
  (-0.59158913E-16,-0.29631397E-15) ( 0.18329381E-12, 0.31526191E-12)
  ( 0.12570043E-15, 0.40289347E-15) (-0.71161317E-13,-0.27088820E-12)
  ( 0.88801611E-16,-0.25757473E-15) (-0.48059326E-13, 0.23177872E-12)
  (-0.23970471E-15, 0.24671685E-15) ( 0.15424434E-12,-0.18977458E-12)
  ( 0.33979168E-15,-0.15009044E-15) (-0.24324582E-12, 0.14793033E-12)
  (-0.45063860E-15, 0.28117745E-16) ( 0.32071176E-12,-0.11614470E-12)
  ( 0.57045116E-15,-0.19258960E-15) (-0.36926768E-12, 0.97613130E-13)
  (-0.18511550E-15,-0.74448778E-16) ( 0.71913420E-13,-0.12714180E-14)
  (-0.15183528E-15, 0.14402341E-15) (-0.21016283E-12, 0.28257067E-14)
  ( 0.38472034E-15, 0.98889569E-16) ( 0.33701763E-12,-0.78592331E-14)
  (-0.48287715E-15,-0.14114054E-15) (-0.44585468E-12, 0.18173761E-13)
  ( 0.43038485E-15, 0.45252962E-18) ( 0.52254571E-12,-0.25444017E-13)
  (-0.65220147E-15, 0.57823822E-16) (-0.55651111E-12, 0.39295374E-13)
  ( 0.56726378E-15, 0.50629033E-16) ( 0.53900920E-12,-0.78944297E-13)
  (-0.36005386E-15, 0.70727021E-16) (-0.47705167E-12, 0.13436088E-12)
  ( 0.14722716E-15,-0.90057412E-16) ( 0.33484128E-16, 0.23904772E-16)
  (-0.11943440E-13,-0.17083544E-13) ( 0.20536304E-16, 0.47689257E-16)
  ( 0.90554304E-14, 0.16478058E-13) (-0.24004327E-16, 0.45216467E-16)
  (-0.33190242E-14,-0.14810071E-13) ( 0.86602315E-17,-0.25211619E-16)
  (-0.24147254E-14, 0.11592403E-13) ( 0.31561098E-16, 0.65142789E-16)
  ( 0.83615348E-14,-0.81069523E-14) (-0.11307902E-16,-0.46642724E-16)
  (-0.13750876E-13, 0.53549731E-14) ( 0.41595722E-16, 0.79939787E-16)
  ( 0.17974577E-13,-0.32768441E-14) ( 0.29104190E-16, 0.25305971E-16)
  (-0.20122013E-13, 0.22872197E-14) (-0.67774782E-16,-0.62271141E-18)
  ( 0.14568849E-13,-0.14504333E-14) (-0.88323900E-16, 0.87861853E-16)
  ( 0.58602644E-14, 0.21449394E-15) (-0.66885711E-17, 0.44545876E-16)
  (-0.11770651E-13,-0.21430843E-15) ( 0.15375424E-16,-0.12043361E-16)
  ( 0.17706174E-13, 0.15455023E-15) (-0.43015318E-16, 0.58145528E-18)
  (-0.22653763E-13, 0.13962404E-15) ( 0.54647565E-17,-0.25455315E-16)
  ( 0.25861070E-13,-0.14001403E-14) (-0.65623598E-16,-0.17303561E-16)
  (-0.27065525E-13, 0.37204887E-14) ( 0.68142134E-16, 0.16016711E-15)
  ( 0.27090135E-13,-0.75043552E-14) ( 0.60175227E-16, 0.43085043E-16)
  (-0.24300647E-13, 0.10531235E-13) ( 0.50852355E-16,-0.28222811E-17)
  ( 0.75541596E-16, 0.88322321E-16) (-0.60262193E-15,-0.84613060E-15)
  ( 0.38832614E-16, 0.44625278E-16) ( 0.45616957E-15, 0.78607288E-15)
  ( 0.58533047E-16, 0.17220888E-15) (-0.24998859E-15,-0.76169408E-15)
  ( 0.59559494E-16,-0.10881825E-15) ( 0.36220090E-16, 0.60417039E-15)
  (-0.43136677E-17, 0.11150133E-16) ( 0.25289552E-15,-0.45224459E-15)
  ( 0.38720389E-16,-0.95614341E-16) (-0.42130099E-15, 0.31056218E-15)
  (-0.12565462E-16, 0.99794350E-17) ( 0.56388654E-15,-0.17291070E-15)
  (-0.30347748E-16, 0.13107182E-15) (-0.77176874E-15, 0.24107540E-15)
  ( 0.14424606E-15, 0.12420152E-15) ( 0.86967303E-15,-0.41591815E-16)
  (-0.13434634E-15, 0.41132539E-16) (-0.13618221E-15,-0.12354217E-15)
  (-0.27658618E-16,-0.18153842E-15) ( 0.49832821E-15, 0.12759426E-15)
  (-0.38849466E-16,-0.12236454E-15) (-0.62618924E-15,-0.13710758E-15)
  ( 0.94799395E-16, 0.23261790E-15) ( 0.10824946E-14, 0.41711053E-16)
  ( 0.40399369E-16, 0.14609560E-15) (-0.11608787E-14,-0.19270052E-15)
  ( 0.70318062E-16, 0.38362802E-16) ( 0.13472573E-14, 0.12267106E-15)
  ( 0.13394764E-16,-0.67531814E-16) (-0.12491826E-14,-0.50695141E-16)
  (-0.26755494E-17,-0.89518354E-17) ( 0.12496193E-14,-0.18256886E-16)
  (-0.23750412E-16,-0.15796797E-16) (-0.12524193E-14, 0.22747942E-15)
  ( 0.60207786E-16, 0.12202013E-15) (-0.92284467E-16, 0.51284201E-16)
  (-0.17108219E-16,-0.50418620E-17) ( 0.93653040E-16, 0.91458341E-16)
  (-0.69691703E-16,-0.28544027E-16) ( 0.20257898E-16,-0.16729929E-16)
  ( 0.10291203E-15, 0.74601672E-16) (-0.41707568E-16, 0.13745121E-15)
  (-0.24109333E-16, 0.11598115E-16) (-0.28230518E-16, 0.13522225E-15)
  ( 0.74878774E-16,-0.59238662E-16) ( 0.27041705E-16,-0.33299662E-16)
  ( 0.62495875E-16, 0.90181192E-16) (-0.26695637E-16,-0.18977178E-16)
  (-0.10599216E-15,-0.27711535E-17) (-0.27803472E-16,-0.53823722E-16)
  (-0.86278437E-16, 0.40209636E-16) (-0.12423283E-15, 0.46920138E-16)
  (-0.83383369E-16, 0.27463323E-15) ( 0.37593618E-15,-0.29479072E-16)
  (-0.15304139E-15, 0.17642834E-15) ( 0.36826609E-16,-0.34822849E-16)
  (-0.20962330E-15, 0.14482472E-16) ( 0.75218070E-16,-0.84483967E-16)
  (-0.21053290E-15, 0.48380365E-16) ( 0.16089847E-15, 0.18664110E-16)
  (-0.13874940E-15,-0.95787505E-16) (-0.86797808E-16, 0.10333174E-15)
  ( 0.13626171E-15,-0.18589258E-16) (-0.59612912E-18,-0.31486455E-17)
  (-0.27402469E-16, 0.52943494E-16) ( 0.74807612E-17, 0.12855272E-15)
  ( 0.89204176E-16,-0.10390880E-16) ( 0.19703222E-16,-0.17682168E-16)
  (-0.91748908E-17, 0.59120982E-16) (-0.78499733E-16,-0.54103468E-16)
  ( 0.14994996E-15, 0.12340483E-16) (-0.44295624E-16,-0.66367815E-16)
  (-0.97537153E-16, 0.38924322E-16) ( 0.75427441E-16, 0.49302751E-16)
MaxIter =  12 c.s. =     35.97593292 rmsk=     0.00000309  Abs eps    0.22826399E-05  Rel eps    0.13540724E-01
Time Now =     23582.1786  Delta time =     15986.1812 End ScatStab

+ Command GetCro
+ 

----------------------------------------------------------------------
CnvIdy - read in and convert dynamical matrix elements and convert to raw form
----------------------------------------------------------------------

Time Now =     23582.9882  Delta time =         0.8096 End CnvIdy
Found     1 energies :
     1.00000000
List of matrix element types found   Number =    1
    1  Cont Sym A      Targ Sym A      Total Sym A    
Keeping     1 energies :
     1.00000000
Time Now =     23582.9883  Delta time =         0.0001 End SelIdy

----------------------------------------------------------------------
CrossSection - compute photoionization cross section
----------------------------------------------------------------------

Ionization potential (IPot) =      9.4900 eV
Label -Benzaldehyde molecular ionization
Cross section by partial wave      F
Cross Sections for Benzaldehyde molecular ionization

     Sigma LENGTH   at all energies
      Eng  
    10.4900  0.21823746E+02

     Sigma MIXED    at all energies
      Eng  
    10.4900  0.16644613E+02

     Sigma VELOCITY at all energies
      Eng  
    10.4900  0.12910064E+02

     Beta LENGTH   at all energies
      Eng  
    10.4900 -0.24355975E+00

     Beta MIXED    at all energies
      Eng  
    10.4900 -0.27968756E+00

     Beta VELOCITY at all energies
      Eng  
    10.4900 -0.31380208E+00

          COMPOSITE CROSS SECTIONS AT ALL ENERGIES
         Energy  SIGMA LEN  SIGMA MIX  SIGMA VEL   BETA LEN   BETA MIX   BETA VEL
EPhi     10.4900    21.8237    16.6446    12.9101    -0.2436    -0.2797    -0.3138
Time Now =     23582.9982  Delta time =         0.0099 End CrossSection
Time Now =     23583.0003  Delta time =         0.0021 Finalize
